4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
17 * GROMACS: A message-passing parallel molecular dynamics implementation
18 * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
19 * Comp. Phys. Comm. 91, 43-56 (1995)
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35 eptAtom, eptNucleus, eptShell, eptBond, eptDummy, eptNR
37 /* The particle type */
40 egcTC, egcENER, egcACC, egcFREEZE,
41 egcUser1, egcUser2, egcVCM, egcXTC,
46 real m,q; /* Mass and charge */
47 real mB,qB; /* Mass and charge for Free Energy calc */
48 unsigned short type; /* Atom type */
49 unsigned short typeB; /* Atom type for Free Energy calc */
50 int ptype; /* Particle type */
51 int resnr; /* Residue number */
52 unsigned char grpnr[egcNR]; /* Group numbers */
53 unsigned char chain; /* chain identifier */
57 int type; /* PDB record name */
58 int atomnr; /* PDB atom number */
59 char altloc; /* Alternate location indicator */
60 char pdbresnr[6]; /* PDB res number */
61 real occup; /* Occupancy */
62 real bfac; /* B-factor */
63 bool bAnisotropic; /* (an)isotropic switch */
64 int uij[6]; /* Anisotropic B-factor */
68 int nr; /* Number of different groups */
69 int *nm_ind; /* Index in the group names */
73 int nr; /* Nr of atoms */
74 t_atom *atom; /* Array of atoms (dim: nr) */
75 /* The following entries will not */
76 /* allways be used (nres==0) */
77 char ***atomname; /* Array of pointers to atom name */
78 /* use: (*(atomname[i])) */
79 int nres; /* Nr of residue names */
80 char ***resname; /* Array of pointers to residue names */
81 /* use: (*(resname[i])) */
82 int ngrpname; /* Number of groupnames */
83 char ***grpname; /* Names of the groups */
84 t_block excl; /* Exclusions */
85 t_grps grps[egcNR]; /* Groups of things */
86 t_pdbinfo *pdbinfo; /* PDB Information, such as aniso. Bfac */
89 #define PERTURBED(a) (((a).mB != (a).m) || ((a).qB != (a).q) || ((a).typeB != (a).type))